Chemical : (1E)-1,3-bis(4-bromophenyl)triaz-1-ene
Casrn : 3470-38-0 |
MolName : (1E)-1,3-bis(4-bromophenyl)triaz-1-ene |
MolecularFormula : C12H9N3Br2 |
Smiles : Brc(cc1)ccc1N/N=N/c(cc1)ccc1Br |
InChI : InChI=1S/C12H9Br2N3/c13-9-1-5-11(6-2-9)15-17-16-12-7-3-10(14)4-8-12/h1-8H,(H,15,16) |
InChIK : ZGLNQXMMFSBMRV-UHFFFAOYSA-N |
CanonicalSyTyLFy : d9497dc857a8fedf |
TotalMolweight : 355.032 |
Molweight : 355.032 |
MonoisotopicMass : 352.916319 |
CLogP : 6.848 |
CLogS : -4.836 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 204.76 |
Relative PSA : 0.16839 |
PolarSurfaceArea : 36.75 |
Druglikeness : -5.9873 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.76471 |
Molecula Flexibility : 0.36452 |
Molecular Complexity : 0.53731 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |